The Effect of Interatomic Potentials on the Nature of Nanohole Propagation in Single-Crystal Nickel: A Molecular Dynamics Simulation Study

Abstract

Based on a molecular dynamics (MD) simulation, we investigated the nanohole propagation behaviors of single-crystal nickel (Ni) under different styles of Ni–Ni interatomic potentials. The results show that the MEAM (the modified embedded atom method potential) potential is best suited to describe the brittle propagation behavior of nanoholes in single-crystal Ni. The EAM/FS (embedded atom method potential developed by Finnis and Sinclair) potential, meanwhile, is effective at characterizing the plastic growth behavior of nanoholes in single-crystal Ni. Furthermore, the results show the difference between the different styles of interatomic potentials in characterizing nanohole propagation in single-crystal Ni and provide a theoretical basis for the selection of interatomic potentials in the MD simulation of Ni crystals.

Effects of the temperature, strain rate, and loading conditions on the deformation behaviors and mechanical properties of the Ni/Ni3Al superalloy

“…During the deformation process, the atomic-scale molecular dynamics (MD) simulation can record the atomic motion trajectory of the system in real time, and further analyze the microstructure evolution through corresponding visualization soware, thus providing a new feasible method for the study of deformation and fracture of materials. To data, MD methods have been widely used to study the deformation and fracture processes of pure metals including FCC metals, [11][12][13][14] BCC metal, 15 and HCP metals. 16,17 In addition to pure metals, the deformation and fracture behaviors of binary Ni/Ni 3 Al superalloy are oen investigated using MD method.…”

Effects of Stress State, Crack—γ/γ′ Phase Interface Relative Locations and Orientations on the Deformation and Crack Propagation Behaviors of the Ni-Based Superalloy—A Molecular Dynamics Study

“…These critical components inevitably experience damage and fracture during service. Component fracture is a crucial concern that directly impacts integrity and safety [6]. Therefore, understanding the fracture process of materials is essential for enhancing component safety and reliability.…”